(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide

C9H16ClNO3 — CID 141088676

IUPAC(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide
SMILESC[C@@H](C(=O)CCl)C(=O)NOC(C)(C)C
InChIInChI=1S/C9H16ClNO3/c1-6(7(12)5-10)8(13)11-14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
InChIKeyPLDXGZGGEOSGAH-LURJTMIESA-N
MW221.68 g/mol
LogP1.28
Rot. Bonds4

About (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide

(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide (PubChem CID 141088676) has the molecular formula C9H16ClNO3 and a molecular weight of 221.68 g/mol. Its IUPAC name is (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide.

Molecular Properties

Compound Name(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide
PubChem CID141088676
Molecular FormulaC9H16ClNO3
Molecular Weight221.68 g/mol
Exact Mass221.08
IUPAC Name(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide
SMILESC[C@@H](C(=O)CCl)C(=O)NOC(C)(C)C
InChIInChI=1S/C9H16ClNO3/c1-6(7(12)5-10)8(13)11-14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1
InChIKeyPLDXGZGGEOSGAH-LURJTMIESA-N
XLogP1.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.68
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[(2-methylpropan-2-yl)oxyamino]-3-oxopropanoate
CID 10798185
2-chloro-N-[(2-methylpropan-2-yl)oxy]acetamide
CID 82720220
methyl 4-chloro-2-methyl-3-oxobutanoate
CID 87134668
2,3-dimethyl-4-[(2-methylpropan-2-yl)oxyamino]-4-oxobutanoic acid
CID 103499035
2-cyclopropyl-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82760561
2,2-dimethyl-N-[1-[(2-methylpropan-2-yl)oxyamino]-1-oxopropan-2-yl]propanamide
CID 82724608
2-(aminomethyl)-4,4-dimethyl-N-[(2-methylpropan-2-yl)oxy]pentanamide
CID 107472596
4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbamoyl]butanoic acid
CID 141135925
tert-butyl N-(4-chloro-3-oxobutan-2-yl)-N-methylcarbamate
CID 104701196
N-[(2-methylpropan-2-yl)oxy]-2-(propylamino)acetamide
CID 82723789
4-hydroxy-N-[(2-methylpropan-2-yl)oxy]pentanamide
CID 82724624
N-(2-aminoethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
CID 166908184

Frequently Asked Questions

What is the IUPAC name of (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide?
The IUPAC name of (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide (CID 141088676) is (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide.
What is the SMILES notation for (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide?
The canonical SMILES for (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide is C[C@@H](C(=O)CCl)C(=O)NOC(C)(C)C.
What is the InChIKey of (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide?
The InChIKey is PLDXGZGGEOSGAH-LURJTMIESA-N. The full InChI is InChI=1S/C9H16ClNO3/c1-6(7(12)5-10)8(13)11-14-9(2,3)4/h6H,5H2,1-4H3,(H,11,13)/t6-/m0/s1.
What are the key properties of (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide?
(2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide has a molecular weight of 221.68 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-chloro-2-methyl-N-[(2-methylpropan-2-yl)oxy]-3-oxobutanamide is sourced from PubChem (CID 141088676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).